1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid

C21H24N2O5S — CID 9264072

IUPAC1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O5S/c1-22(2)29(27,28)18-10-6-7-16(15-18)19(24)23-13-11-21(12-14-23,20(25)26)17-8-4-3-5-9-17/h3-10,15H,11-14H2,1-2H3,(H,25,26)
InChIKeyLWWUQTQCTGKGHL-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.20
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid

1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 9264072) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID9264072
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O5S/c1-22(2)29(27,28)18-10-6-7-16(15-18)19(24)23-13-11-21(12-14-23,20(25)26)17-8-4-3-5-9-17/h3-10,15H,11-14H2,1-2H3,(H,25,26)
InChIKeyLWWUQTQCTGKGHL-UHFFFAOYSA-N
XLogP2.20
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid
CID 98738
4-(4-Oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
CID 135393500
1-(Benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
CID 2555963
4-(4-Acetyl-4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 155568445
1-[(3-Acetylphenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
CID 2564287
1-[4-Chloro-3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 16332813
2-{4-[3-(Trifluoromethyl)benzenesulfonyl]piperazine-1-carbonyl}benzoic acid
CID 2119257
3-[(4-Benzylpiperazin-1-yl)sulfonyl]benzoic acid
CID 2318448
1-(4-Methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 9267686
Ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 25162148
Ethyl 4-cyclohexyl-1-(4-sulfamoylbenzoyl)piperidine-4-carboxylate
CID 172435263
Ethyl 4-phenyl-1-(4-sulfamoylbenzoyl)piperidine-4-carboxylate
CID 172435277

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid (CID 9264072) is 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid is CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is LWWUQTQCTGKGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(2)29(27,28)18-10-6-7-16(15-18)19(24)23-13-11-21(12-14-23,20(25)26)17-8-4-3-5-9-17/h3-10,15H,11-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 9264072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).